4-[3-[3-[3-(3,4-dicarboxyphenoxy)phenyl]propyl]phenoxy]phthalic acid

C31H24O10 — CID 70467908

IUPAC4-[3-[3-[3-(3,4-dicarboxyphenoxy)phenyl]propyl]phenoxy]phthalic acid
SMILESO=C(O)c1ccc(Oc2cccc(CCCc3cccc(Oc4ccc(C(=O)O)c(C(=O)O)c4)c3)c2)cc1C(=O)O
InChIInChI=1S/C31H24O10/c32-28(33)24-12-10-22(16-26(24)30(36)37)40-20-8-2-6-18(14-20)4-1-5-19-7-3-9-21(15-19)41-23-11-13-25(29(34)35)27(17-23)31(38)39/h2-3,6-17H,1,4-5H2,(H,32,33)(H,34,35)(H,36,37)(H,38,39)
InChIKeyCTBFHLAQKOMBPK-UHFFFAOYSA-N
MW556.52 g/mol
LogP6.24
Rot. Bonds12

About 4-[3-[3-[3-(3,4-dicarboxyphenoxy)phenyl]propyl]phenoxy]phthalic acid

4-[3-[3-[3-(3,4-dicarboxyphenoxy)phenyl]propyl]phenoxy]phthalic acid (PubChem CID 70467908) has the molecular formula C31H24O10 and a molecular weight of 556.52 g/mol. Its IUPAC name is 4-[3-[3-[3-(3,4-dicarboxyphenoxy)phenyl]propyl]phenoxy]phthalic acid.

Molecular Properties

Compound Name4-[3-[3-[3-(3,4-dicarboxyphenoxy)phenyl]propyl]phenoxy]phthalic acid
PubChem CID70467908
Molecular FormulaC31H24O10
Molecular Weight556.52 g/mol
Exact Mass556.14
IUPAC Name4-[3-[3-[3-(3,4-dicarboxyphenoxy)phenyl]propyl]phenoxy]phthalic acid
SMILESO=C(O)c1ccc(Oc2cccc(CCCc3cccc(Oc4ccc(C(=O)O)c(C(=O)O)c4)c3)c2)cc1C(=O)O
InChIInChI=1S/C31H24O10/c32-28(33)24-12-10-22(16-26(24)30(36)37)40-20-8-2-6-18(14-20)4-1-5-19-7-3-9-21(15-19)41-23-11-13-25(29(34)35)27(17-23)31(38)39/h2-3,6-17H,1,4-5H2,(H,32,33)(H,34,35)(H,36,37)(H,38,39)
InChIKeyCTBFHLAQKOMBPK-UHFFFAOYSA-N
XLogP6.24
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.52
LogP ≤ 56.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-phenoxy-3-(3-phenylpropyl)benzene
CID 173282204
4-[3-[3-(3,4-dicarboxyphenoxy)phenyl]sulfanylphenoxy]phthalic acid
CID 18419929
4-(3-carboxy-4-phenylmethoxycarbonylphenoxy)-2-phenylmethoxycarbonylbenzoic acid
CID 58500806
4-[3-(2-phenylethynyl)phenoxy]phthalic acid
CID 18624391
3,4-bis[4-(3-phenoxyphenyl)butoxy]phthalic acid
CID 139784058
1-(3-iodopropyl)-3-(4-phenoxyphenoxy)benzene
CID 25223171
4-[3-(propanoylamino)phenoxy]phthalic acid
CID 9320972
1-phenoxy-3-[2-(3-phenoxyphenyl)ethyl]benzene
CID 3046200
6-(3-phenoxyphenyl)hexan-1-ol
CID 70473652
4-naphthalen-1-yloxyphthalic acid
CID 174697498
3,4-bis[4-[3-(3-chlorophenoxy)phenyl]butoxy]phthalic acid
CID 139783908
1-(3-chloropropyl)-3-phenoxybenzene
CID 14030253

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[3-(3,4-dicarboxyphenoxy)phenyl]propyl]phenoxy]phthalic acid?
The IUPAC name of 4-[3-[3-[3-(3,4-dicarboxyphenoxy)phenyl]propyl]phenoxy]phthalic acid (CID 70467908) is 4-[3-[3-[3-(3,4-dicarboxyphenoxy)phenyl]propyl]phenoxy]phthalic acid.
What is the SMILES notation for 4-[3-[3-[3-(3,4-dicarboxyphenoxy)phenyl]propyl]phenoxy]phthalic acid?
The canonical SMILES for 4-[3-[3-[3-(3,4-dicarboxyphenoxy)phenyl]propyl]phenoxy]phthalic acid is O=C(O)c1ccc(Oc2cccc(CCCc3cccc(Oc4ccc(C(=O)O)c(C(=O)O)c4)c3)c2)cc1C(=O)O.
What is the InChIKey of 4-[3-[3-[3-(3,4-dicarboxyphenoxy)phenyl]propyl]phenoxy]phthalic acid?
The InChIKey is CTBFHLAQKOMBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24O10/c32-28(33)24-12-10-22(16-26(24)30(36)37)40-20-8-2-6-18(14-20)4-1-5-19-7-3-9-21(15-19)41-23-11-13-25(29(34)35)27(17-23)31(38)39/h2-3,6-17H,1,4-5H2,(H,32,33)(H,34,35)(H,36,37)(H,38,39).
What are the key properties of 4-[3-[3-[3-(3,4-dicarboxyphenoxy)phenyl]propyl]phenoxy]phthalic acid?
4-[3-[3-[3-(3,4-dicarboxyphenoxy)phenyl]propyl]phenoxy]phthalic acid has a molecular weight of 556.52 g/mol, XLogP of 6.24, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[3-(3,4-dicarboxyphenoxy)phenyl]propyl]phenoxy]phthalic acid is sourced from PubChem (CID 70467908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).